CAS 41263-94-9|2'FL|(2R,3R,4R,5R)-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal|2-fucosy...

General Information

Structure

Molecular Formula

C₁₈H₃₂O₁₅

Molecular Mass

488.43768

Exact Mass

488.17412032

Charge

InChI

InChI=1S/C18H32O15/c1-5-9(24)12(27)14(29)17(30-5)33-16-13(28)11(26)8(4-21)31-18(16)32-15(7(23)3-20)10(25)6(22)2-19/h2,5-18,20-29H,3-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1

InChIKey

HWHQUWQCBPAQQH-BWRPKUOHSA-N

Canonic Smiles

OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O

Isomeric Smiles

C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

Calculated Properties

JChem

Acid pKa

11.606299

H Acceptors

H Donor

LogD (pH = 5.5)

-6.0631223

LogD (pH = 7.4)

-6.063149

Log P

-6.063122

Molar Refractivity

100.6285

Polarizability

42.161884

Polar Surface Area

256.29

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

2'FL2'-Fucosyllactose

IUPAC name

(2R,3R,4R,5R)-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal

IUPAC Traditional name

2-fucosyllactose

Names and Identifiers

Registration numbers

PubChem CID

Wikipedia Title

CAS Number

PubChem SID